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Receptor Information

>5cav Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDEEDMDDVVDAD
EYLIPQ

Ligand ID

4ZQ

InChI

InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13-,16+/m1/s1

InChIKey

BOPSHQJEVUOWPS-IATRGZMQSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CCC(C(C4)F)OC)C)(F)F
OpenEye OEToolkits 1.9.2	CC(c1nc2cnc(cc2n1C(C)C(F)(F)F)Nc3ccnc(n3)N4CCC(C(C4)F)OC)O
OpenEye OEToolkits 1.9.2	C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F)F)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC)O
CACTVS 3.385	CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH](C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2
CACTVS 3.385	CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2

Formula

C21 H25 F4 N7 O2

Name

(1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol

PDB chain

5cav Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5cav Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution	2.73 Å
Binding residue (original residue number in PDB)	L718 V726 A743 K745 C775 T790 Q791 L792 M793 G796 L844 T854 D855
Binding residue (residue number reindexed from 1)	L22 V30 A47 K49 C79 T94 Q95 L96 M97 G100 L148 T158 D159
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.67,Ki=216nM

Catalytic site (original residue number in PDB)	D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1)	D141 A143 R145 N146 D159 G178
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:5cav, PDBe:5cav, PDBj:5cav
PDBsum	5cav
PubMed	26455919
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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Structure of PDB 5cav Chain A Binding Site BS01